1-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1,3-dimethylurea;4-[2-(1H-imidazol-5-yl)ethyl]-6-nitro-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazine;methyl N-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;methyl N-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate

C68H76F3N21O12 — CID 159987543

About 1-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1,3-dimethylurea;4-[2-(1H-imidazol-5-yl)ethyl]-6-nitro-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazine;methyl N-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;methyl N-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate

1-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1,3-dimethylurea;4-[2-(1H-imidazol-5-yl)ethyl]-6-nitro-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazine;methyl N-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;methyl N-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate (PubChem CID 159987543) has the molecular formula C68H76F3N21O12 and a molecular weight of 1436.48 g/mol. Its IUPAC name is 1-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1,3-dimethylurea;4-[2-(1H-imidazol-5-yl)ethyl]-6-nitro-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazine;methyl N-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;methyl N-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: 1-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1,3-dimethylurea;4-[2-(1H-imidazol-5-yl)ethyl]-6-nitro-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazine;methyl N-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;methyl N-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate
• PubChem CID: 159987543
• Molecular Formula: C68H76F3N21O12
• Molecular Weight: 1436.48 g/mol
• Exact Mass: 1435.59
• IUPAC Name: 1-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1,3-dimethylurea;4-[2-(1H-imidazol-5-yl)ethyl]-6-nitro-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazine;methyl N-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;methyl N-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate
• SMILES: CNC(=O)N(C)c1cc(F)c2c(c1)N(Cc1cnc[nH]1)CCO2.COC(=O)N(C)c1cc(F)c2c(c1)N(Cc1cnc[nH]1)CCO2.COC(=O)Nc1cc(F)c2c(c1)N(Cc1cnc[nH]1)CCO2.O=[N+]([O-])c1ccc2c(c1)N(CCc1cnc[nH]1)CCO2.c1cnc2c(c1)OCCN2Cc1cnc[nH]1
• InChI: InChI=1S/C15H18FN5O2.C15H17FN4O3.C14H15FN4O3.C13H14N4O3.C11H12N4O/c1-17-15(22)20(2)11-5-12(16)14-13(6-11)21(3-4-23-14)8-10-7-18-9-19-10;1-19(15(21)22-2)11-5-12(16)14-13(6-11)20(3-4-23-14)8-10-7-17-9-18-10;1-21-14(20)18-9-4-11(15)13-12(5-9)19(2-3-22-13)7-10-6-16-8-17-10;18-17(19)11-1-2-13-12(7-11)16(5-6-20-13)4-3-10-8-14-9-15-10;1-2-10-11(13-3-1)15(4-5-16-10)7-9-6-12-8-14-9/h5-7,9H,3-4,8H2,1-2H3,(H,17,22)(H,18,19);5-7,9H,3-4,8H2,1-2H3,(H,17,18);4-6,8H,2-3,7H2,1H3,(H,16,17)(H,18,20);1-2,7-9H,3-6H2,(H,14,15);1-3,6,8H,4-5,7H2,(H,12,14)
• InChIKey: OGNJNAXCCGYGNG-UHFFFAOYSA-N
• XLogP: 8.96
• TPSA: 361.99 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 23
• Rotatable Bonds: 15
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1436.48
LogP ≤ 5	8.96
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1,3-dimethylurea;4-[2-(1H-imidazol-5-yl)ethyl]-6-nitro-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazine;methyl N-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;methyl N-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate?

The IUPAC name of 1-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1,3-dimethylurea;4-[2-(1H-imidazol-5-yl)ethyl]-6-nitro-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazine;methyl N-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;methyl N-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate (CID 159987543) is 1-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1,3-dimethylurea;4-[2-(1H-imidazol-5-yl)ethyl]-6-nitro-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazine;methyl N-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;methyl N-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate.

What is the SMILES notation for 1-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1,3-dimethylurea;4-[2-(1H-imidazol-5-yl)ethyl]-6-nitro-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazine;methyl N-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;methyl N-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate?

The canonical SMILES for 1-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1,3-dimethylurea;4-[2-(1H-imidazol-5-yl)ethyl]-6-nitro-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazine;methyl N-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;methyl N-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate is CNC(=O)N(C)c1cc(F)c2c(c1)N(Cc1cnc[nH]1)CCO2.COC(=O)N(C)c1cc(F)c2c(c1)N(Cc1cnc[nH]1)CCO2.COC(=O)Nc1cc(F)c2c(c1)N(Cc1cnc[nH]1)CCO2.O=[N+]([O-])c1ccc2c(c1)N(CCc1cnc[nH]1)CCO2.c1cnc2c(c1)OCCN2Cc1cnc[nH]1.

What is the InChIKey of 1-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1,3-dimethylurea;4-[2-(1H-imidazol-5-yl)ethyl]-6-nitro-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazine;methyl N-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;methyl N-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate?

The InChIKey is OGNJNAXCCGYGNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN5O2.C15H17FN4O3.C14H15FN4O3.C13H14N4O3.C11H12N4O/c1-17-15(22)20(2)11-5-12(16)14-13(6-11)21(3-4-23-14)8-10-7-18-9-19-10;1-19(15(21)22-2)11-5-12(16)14-13(6-11)20(3-4-23-14)8-10-7-17-9-18-10;1-21-14(20)18-9-4-11(15)13-12(5-9)19(2-3-22-13)7-10-6-16-8-17-10;18-17(19)11-1-2-13-12(7-11)16(5-6-20-13)4-3-10-8-14-9-15-10;1-2-10-11(13-3-1)15(4-5-16-10)7-9-6-12-8-14-9/h5-7,9H,3-4,8H2,1-2H3,(H,17,22)(H,18,19);5-7,9H,3-4,8H2,1-2H3,(H,17,18);4-6,8H,2-3,7H2,1H3,(H,16,17)(H,18,20);1-2,7-9H,3-6H2,(H,14,15);1-3,6,8H,4-5,7H2,(H,12,14).

What are the key properties of 1-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1,3-dimethylurea;4-[2-(1H-imidazol-5-yl)ethyl]-6-nitro-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazine;methyl N-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;methyl N-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate?

1-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1,3-dimethylurea;4-[2-(1H-imidazol-5-yl)ethyl]-6-nitro-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazine;methyl N-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;methyl N-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate has a molecular weight of 1436.48 g/mol, XLogP of 8.96, 15 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1,3-dimethylurea;4-[2-(1H-imidazol-5-yl)ethyl]-6-nitro-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazine;methyl N-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;methyl N-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate is sourced from PubChem (CID 159987543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).